1-cycloheptyl-6-oxo-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 377727
• 分子式: C24H41N3O2
• 平均质量: 403.60124
• 单一同位素质量: 403.31987757
• SMILES: N1(CC(C(=O)NCC2(N3CCCCC3)CCCC2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C24H41N3O2/c28-22-13-12-20(18-27(22)21-10-4-1-2-5-11-21)23(29)25-19-24(14-6-7-15-24)26-16-8-3-9-17-26/h20-21H,1-19H2,(H,25,29)
• InChIKey: JBQWEWSFACOECP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-6-oxo-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-6-oxo-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}piperidine-3-carboxamide
• 别名: 1-cycloheptyl-6-oxo-N-{[1-(1-piperidinyl)cyclopentyl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.00428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.05533847
• LogD (pH = 7.4): 1.3627803
• Log P: 3.2753413
• 摩尔折射率: 116.6395 cm^3
• 极化性: 45.95955 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.73
• LOG S: -4.01
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5